Focused On-demand Library for Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P67775

UPID:

PP2AA_HUMAN

Alternative names:

Replication protein C

Alternative UPACC:

P67775; P05323; P13197

Background:

Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (PP2A) plays a pivotal role in cellular processes by dephosphorylating various proteins, including microtubule-associated proteins, RAF1, WEE1, MYC, and FOXO3. Its activity influences cell cycle regulation, DNA replication, and stress response.

Therapeutic significance:

PP2A's involvement in neurodevelopmental disorders and language delay, characterized by global developmental delay, hypotonia, epilepsy, and autism spectrum disorder, underscores its potential as a target for therapeutic intervention. Understanding the role of PP2A could open doors to potential therapeutic strategies.